3,4-Dimethylphenol - ≥98% , CAS No.95-65-8

CAS: 95-65-8 Cat. No.: D104347 Molecular Weight: 122.16 Beilstein Registry Number: 1099267 EC Number: 202-439-5

GRADE & PURITY ≥98%

Synonyms

Q-200346 | 1,2,4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3,4-Xylenol | 3,4--Xylenol | 3,4-Xylenol, >=98%, FG | NCGC00253983-01 | 3,4-DIMETHYLPHENOL | 3,4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

Overview

Applications of 3,4-dimethylphenol: It can react with ethyl cinnamates in trifluoroacetic acid to form the corresponding dihydrocoumarin derivatives. Bromination of 3,4-dimethylphenol using bromine can lead to 6-bromo-3,4-dimethylphenol. It can react with 1-fluoro-4-chloromethyl-1,4-diazoniabicyclo2.2.2octane bis(tetrafluoro-borate) to form 4-fluoro-3,4-dimethylcyclohexa-2,5-dienone.

Specifications

Synonyms

Q-200346 | 1, 2, 4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3, 4-Xylenol | 3, 4--Xylenol | 3, 4-Xylenol, >=98%, FG | NCGC00253983-01 | 3, 4-DIMETHYLPHENOL | 3, 4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751282
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751282
• Canonical Smiles: CC1=C(C=C(C=C1)O)C
• IUPAC Name: 3,4-dimethylphenol
• InChIKey: YCOXTKKNXUZSKD-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)O)C
• WGK Germany: 3
• RTECS: ZE6300000
• UN Number: 2261
• Packing Group: II
• Molecular Weight: 122.16
• Beilstein: 1099267
• Reaxy-Rn: 1099267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: o-Xylenes Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - P-cresol - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• External Descriptors: a phenol

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Skin (286 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water. Less than 1 mg/mL at 68° F.
• Sensitivity: Light sensitive.
• Flash Point(°F): 110℃
• Flash Point(°C): 110℃
• Boil Point(°C): 219.5°C
• Melt Point(°C): 62.5°C
• Molecular Weight: 122.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chunhui Wang, Kuan Ji, Weina Jia, Shuai Shao, Yumeng Liu, Xiaohui Jiang, Liangmin Yu.  (2023)  Synthesis of Hydrophobically Associating Polymers with Natural Product Structures by a One-Pot Method – Comparison of Ethanol Treatment and Freeze-Drying.  ChemistrySelect,  8  (12): (e202300151).  [PMID:] [10.1002/slct.202300151]

2. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

3. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

4. Jianqiao Xu, Junyan Wei, Jiayu Zhang, Zhicheng Xing, Zunyao Wang, Ruijuan Qu.  (2024)  Effect of Dissolved Organic Matter on the Photodegradation of Decachlorobiphenyl (PCB-209) in Heterogeneous Systems: Experimental Analysis and Excited-State Theory Calculations.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:39088507] [10.1021/acs.est.4c02816]